PubRank

Holger Gohlke

Author PubWeight™ 77.05‹?›

Top papers

Rank Title Journal Year PubWeight™‹?›
1 The Amber biomolecular simulation programs. J Comput Chem 2005 28.84
2 Assessing scoring functions for protein-ligand interactions. J Med Chem 2004 2.41
3 Target flexibility: an emerging consideration in drug discovery and design. J Med Chem 2008 1.74
4 DrugScore(CSD)-knowledge-based scoring function derived from small molecule crystal data with superior recognition rate of near-native ligand poses and better affinity prediction. J Med Chem 2005 1.68
5 A toolkit and benchmark study for FRET-restrained high-precision structural modeling. Nat Methods 2012 1.56
6 Targeting protein-protein interactions with small molecules: challenges and perspectives for computational binding epitope detection and ligand finding. Curr Med Chem 2006 1.37
7 Ligand-supported homology modelling of protein binding-sites using knowledge-based potentials. J Mol Biol 2003 1.13
8 Statics of the ribosomal exit tunnel: implications for cotranslational peptide folding, elongation regulation, and antibiotics binding. J Mol Biol 2009 1.13
9 DrugScoreRNA--knowledge-based scoring function to predict RNA-ligand interactions. J Chem Inf Model 2007 1.11
10 Structure of Aquifex aeolicus argonaute highlights conformational flexibility of the PAZ domain as a potential regulator of RNA-induced silencing complex function. J Biol Chem 2006 1.10
11 DrugScorePPI webserver: fast and accurate in silico alanine scanning for scoring protein-protein interactions. Nucleic Acids Res 2010 1.10
12 Molecular recognition of RNA: challenges for modelling interactions and plasticity. J Mol Recognit 2010 1.10
13 Protein rigidity and thermophilic adaptation. Proteins 2011 1.09
14 NMSim web server: integrated approach for normal mode-based geometric simulations of biologically relevant conformational transitions in proteins. Nucleic Acids Res 2012 1.08
15 Analyzing the flexibility of RNA structures by constraint counting. Biophys J 2008 1.07
16 Multiscale modeling of macromolecular conformational changes combining concepts from rigidity and elastic network theory. Proteins 2006 1.03
17 Starting structure dependence of NMR order parameters derived from MD simulations: implications for judging force-field quality. Biophys J 2008 1.01
18 Hot spots and transient pockets: predicting the determinants of small-molecule binding to a protein-protein interface. J Chem Inf Model 2011 0.97
19 Double-strand DNA end-binding and sliding of the toroidal CRISPR-associated protein Csn2. Nucleic Acids Res 2013 0.95
20 A normal mode-based geometric simulation approach for exploring biologically relevant conformational transitions in proteins. J Chem Inf Model 2011 0.95
21 Histone deacetylase (HDAC) inhibitors with a novel connecting unit linker region reveal a selectivity profile for HDAC4 and HDAC5 with improved activity against chemoresistant cancer cells. J Med Chem 2013 0.95
22 Constraint counting on RNA structures: linking flexibility and function. Methods 2009 0.93
23 Constraint Network Analysis (CNA): a Python software package for efficiently linking biomacromolecular structure, flexibility, (thermo-)stability, and function. J Chem Inf Model 2013 0.90
24 The crystal structure of the CRISPR-associated protein Csn2 from Streptococcus agalactiae. J Struct Biol 2012 0.90
25 Structure-based computational analysis of protein binding sites for function and druggability prediction. J Biotechnol 2011 0.89
26 Dimer-tetramer transition controls RUNX1/ETO leukemogenic activity. Blood 2010 0.89
27 FEW: a workflow tool for free energy calculations of ligand binding. J Comput Chem 2013 0.88
28 CNA web server: rigidity theory-based thermal unfolding simulations of proteins for linking structure, (thermo-)stability, and function. Nucleic Acids Res 2013 0.88
29 Large-scale comparison of protein essential dynamics from molecular dynamics simulations and coarse-grained normal mode analyses. Proteins 2010 0.87
30 Global and local indices for characterizing biomolecular flexibility and rigidity. J Comput Chem 2012 0.86
31 Pocket-space maps to identify novel binding-site conformations in proteins. J Chem Inf Model 2011 0.85
32 Modulating protein-protein interactions: from structural determinants of binding to druggability prediction to application. Curr Pharm Des 2012 0.84
33 Thermostabilizing mutations preferentially occur at structural weak spots with a high mutation ratio. J Biotechnol 2012 0.84
34 Arg149 is involved in switching the low affinity, open state of the binding protein AfProX into its high affinity, closed state. J Mol Biol 2011 0.83
35 How good are state-of-the-art docking tools in predicting ligand binding modes in protein-protein interfaces? J Chem Inf Model 2012 0.83
36 Determinants of the unexpected stability of RNA fluorobenzene self pairs. Chembiochem 2008 0.82
37 HIV-1 TAR RNA spontaneously undergoes relevant apo-to-holo conformational transitions in molecular dynamics and constrained geometrical simulations. J Chem Inf Model 2010 0.81
38 Steering protein-ligand docking with quantitative NMR chemical shift perturbations. J Chem Inf Model 2009 0.81
39 Aromatic N versus aromatic F: bioisosterism discovered in RNA base pairing interactions leads to a novel class of universal base analogs. Nucleic Acids Res 2010 0.80
40 From determinants of RUNX1/ETO tetramerization to small-molecule protein-protein interaction inhibitors targeting acute myeloid leukemia. J Chem Inf Model 2013 0.80
41 Design, synthesis, and biological evaluation of simplified side chain hybrids of the potent actin binding polyketides rhizopodin and bistramide. ChemMedChem 2015 0.80
42 Efficient and robust analysis of biomacromolecular flexibility using ensembles of network topologies based on fuzzy noncovalent constraints. Structure 2013 0.80
43 Quality matters: extension of clusters of residues with good hydrophobic contacts stabilize (hyper)thermophilic proteins. J Chem Inf Model 2014 0.79
44 Predicting transmembrane helix pair configurations with knowledge-based distance-dependent pair potentials. Proteins 2008 0.79
45 A membrane-proximal, C-terminal α-helix is required for plasma membrane localization and function of the G Protein-coupled receptor (GPCR) TGR5. J Biol Chem 2013 0.79
46 Determinants of the species selectivity of oxazolidinone antibiotics targeting the large ribosomal subunit. Biol Chem 2013 0.79
47 Elastic potential grids: accurate and efficient representation of intermolecular interactions for fully flexible docking. ChemMedChem 2009 0.79
48 Understanding the inhibitory effect of highly potent and selective archazolides binding to the vacuolar ATPase. J Chem Inf Model 2012 0.78
49 Activation of integrins by urea in perfused rat liver. J Biol Chem 2010 0.78
50 Consensus adaptation of fields for molecular comparison (AFMoC) models incorporate ligand and receptor conformational variability into tailor-made scoring functions. J Chem Inf Model 2007 0.77
51 Docking into knowledge-based potential fields: a comparative evaluation of DrugScore. J Med Chem 2002 0.77
52 Influence of the solvent representation on vibrational entropy calculations: generalized born versus distance-dependent dielectric model. J Comput Chem 2012 0.76
53 Design, synthesis, and conformational analysis of trispyrimidonamides as α-helix mimetics. J Org Chem 2014 0.76
54 Failure of the IDA in FRET Systems at Close Inter-Dye Distances Is Moderated by Frequent Low κ(2) Values. J Phys Chem B 2016 0.75
55 Tertiary interactions in the unbound guanine-sensing riboswitch focus functional conformational variability on the binding site. J Chem Inf Model 2017 0.75
56 Corrigendum: Trading off stability against activity in extremophilic aldolases. Sci Rep 2016 0.75
57 Improving binding mode predictions by docking into protein-specifically adapted potential fields. J Med Chem 2005 0.75
58 Design, multicomponent synthesis and anticancer activity of a focused histone deacetylase (HDAC) inhibitor library with peptoid-based cap groups. J Med Chem 2017 0.75
59 Alkoxyurea-based Histone Deacetylase Inhibitors Increase Cisplatin Potency in Chemoresistant Cancer Cell Lines. J Med Chem 2017 0.75
60 Flexibility analysis of biomacromolecules with application to computer-aided drug design. Methods Mol Biol 2012 0.75
61 Alignment-independent comparison of binding sites based on DrugScore potential fields encoded by 3D Zernike descriptors. J Chem Inf Model 2012 0.75